Distinguishing Polariton from Charge Transfer Excitations in Metal-Molecule System

Polariton chemistry is a very recent research field exploiting the effects of strong coupling interaction on the chemistry of an emitter which presents a huge plethora of applications in life sciences. In this work, we propose for the first time a fully atomistic computational study within the framework of Time-Dependent Density Functional Theory (TD-DFT) of a selected direction on the potential energy surfaces of the first electronic states of an azobenzene photoswitch interacting with a tetrahedral Ag20 nanocluster sustaining plasmons.